acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene

C24H32OZr — CID 88526747

IUPACacetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene
SMILESCC=[Zr+2].[CH2-]C(C1C=CC2=C1CCCC2)C1C=CC2=C1CCCC2.[CH2-]C=O
InChIInChI=1S/C20H25.C2H3O.C2H4.Zr/c1-14(17-12-10-15-6-2-4-8-19(15)17)18-13-11-16-7-3-5-9-20(16)18;1-2-3;1-2;/h10-14,17-18H,1-9H2;2H,1H2;1H,2H3;/q2*-1;;+2
InChIKeyDYQDUTSYBOKEIT-UHFFFAOYSA-N
MW427.74 g/mol
LogP5.92
Rot. Bonds2

About acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene

acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene (PubChem CID 88526747) has the molecular formula C24H32OZr and a molecular weight of 427.74 g/mol. Its IUPAC name is acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene.

Molecular Properties

Compound Nameacetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene
PubChem CID88526747
Molecular FormulaC24H32OZr
Molecular Weight427.74 g/mol
Exact Mass426.15
IUPAC Nameacetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene
SMILESCC=[Zr+2].[CH2-]C(C1C=CC2=C1CCCC2)C1C=CC2=C1CCCC2.[CH2-]C=O
InChIInChI=1S/C20H25.C2H3O.C2H4.Zr/c1-14(17-12-10-15-6-2-4-8-19(15)17)18-13-11-16-7-3-5-9-20(16)18;1-2-3;1-2;/h10-14,17-18H,1-9H2;2H,1H2;1H,2H3;/q2*-1;;+2
InChIKeyDYQDUTSYBOKEIT-UHFFFAOYSA-N
XLogP5.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene?
The IUPAC name of acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene (CID 88526747) is acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene.
What is the SMILES notation for acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene?
The canonical SMILES for acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene is CC=[Zr+2].[CH2-]C(C1C=CC2=C1CCCC2)C1C=CC2=C1CCCC2.[CH2-]C=O.
What is the InChIKey of acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene?
The InChIKey is DYQDUTSYBOKEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25.C2H3O.C2H4.Zr/c1-14(17-12-10-15-6-2-4-8-19(15)17)18-13-11-16-7-3-5-9-20(16)18;1-2-3;1-2;/h10-14,17-18H,1-9H2;2H,1H2;1H,2H3;/q2*-1;;+2.
What are the key properties of acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene?
acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene has a molecular weight of 427.74 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethylidenezirconium(2+);1-[1-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene is sourced from PubChem (CID 88526747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).